Due to their great importance in science, technology, and the life sciences, water and ice have been extensively investigated over many years. In particular, hexagonal ice Ih has been of great interest since it is the most common form of ice, and several modifications, Ih(a), Ih(b) and Ih(c) are known, whose structural details are still under discussion. In this study, we present an alternative theoretical model, called Ih(d), for the hexagonal ice modification in space group P 6 3 / mmc (no. 194), based on first-principles calculations that have been performed using DFT-LDA, GGA-PBE, and hybrid B3LYP and PBE0 functionals.
Keywords:
ab initio / DFT / hexagonal ice / ice Ih
Source:
Zeitschrift für Naturforschung B, 2020, 75, 1-2, 125-128
TY - JOUR
AU - Jovanović, Dušica
AU - Zagorac, Dejan
AU - Schön, Johann Christian
AU - Milovanović, Branislav
AU - Zagorac, Jelena B.
PY - 2020
UR - http://vinar.vin.bg.ac.rs/handle/123456789/8674
AB - Due to their great importance in science, technology, and the life sciences, water and ice have been extensively investigated over many years. In particular, hexagonal ice Ih has been of great interest since it is the most common form of ice, and several modifications, Ih(a), Ih(b) and Ih(c) are known, whose structural details are still under discussion. In this study, we present an alternative theoretical model, called Ih(d), for the hexagonal ice modification in space group P 6 3 / mmc (no. 194), based on first-principles calculations that have been performed using DFT-LDA, GGA-PBE, and hybrid B3LYP and PBE0 functionals.
T2 - Zeitschrift für Naturforschung B
T1 - A new theoretical model for hexagonal ice, Ih(d), from first principles investigations
VL - 75
IS - 1-2
SP - 125
EP - 128
DO - 10.1515/znb-2019-0164
ER -
@article{
author = "Jovanović, Dušica and Zagorac, Dejan and Schön, Johann Christian and Milovanović, Branislav and Zagorac, Jelena B.",
year = "2020",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/8674",
abstract = "Due to their great importance in science, technology, and the life sciences, water and ice have been extensively investigated over many years. In particular, hexagonal ice Ih has been of great interest since it is the most common form of ice, and several modifications, Ih(a), Ih(b) and Ih(c) are known, whose structural details are still under discussion. In this study, we present an alternative theoretical model, called Ih(d), for the hexagonal ice modification in space group P 6 3 / mmc (no. 194), based on first-principles calculations that have been performed using DFT-LDA, GGA-PBE, and hybrid B3LYP and PBE0 functionals.",
journal = "Zeitschrift für Naturforschung B",
title = "A new theoretical model for hexagonal ice, Ih(d), from first principles investigations",
volume = "75",
number = "1-2",
pages = "125-128",
doi = "10.1515/znb-2019-0164"
}
Jovanović D, Zagorac D, Schön JC, Milovanović B, Zagorac JB. A new theoretical model for hexagonal ice, Ih(d), from first principles investigations. Zeitschrift für Naturforschung B. 2020;75(1-2):125-128
Jovanović, D., Zagorac, D., Schön, J. C., Milovanović, B.,& Zagorac, J. B. (2020). A new theoretical model for hexagonal ice, Ih(d), from first principles investigations.
Zeitschrift für Naturforschung B, 75(1-2), 125-128.
https://doi.org/10.1515/znb-2019-0164
Jovanović Dušica, Zagorac Dejan, Schön Johann Christian, Milovanović Branislav, Zagorac Jelena B., "A new theoretical model for hexagonal ice, Ih(d), from first principles investigations" 75, no. 1-2 (2020):125-128,
https://doi.org/10.1515/znb-2019-0164 .
,